Ochraceolide D
PubChem CID: 44584468
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| Compound Synonyms | OCHRACEOLIDE D, (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-17-hydroxy-17-(hydroxymethyl)-1,2,6,6,10,22-hexamethyl-19-oxahexacyclo(12.10.0.02,11.05,10.015,22.016,20)tetracosane-7,18-dione, (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-17-hydroxy-17-(hydroxymethyl)-1,2,6,6,10,22-hexamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-7,18-dione, CHEMBL444249 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-17-hydroxy-17-(hydroxymethyl)-1,2,6,6,10,22-hexamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-7,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCMTVQGVYZXGEF-ADOGLHKLSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.507 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.481 |
| Compound Name | Ochraceolide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.804596600000003 |
| Inchi | InChI=1S/C30H46O5/c1-25(2)19-9-12-29(6)20(27(19,4)11-10-21(25)32)8-7-17-22-23-18(35-24(33)30(23,34)16-31)15-26(22,3)13-14-28(17,29)5/h17-20,22-23,31,34H,7-16H2,1-6H3/t17-,18+,19-,20+,22+,23+,26-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@H]([C@@H]1[C@H]4[C@@H](C2)OC(=O)[C@]4(CO)O)CC[C@H]5[C@]3(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Ochracea (Plant) Rel Props:Source_db:cmaup_ingredients